Summary

IMPPAT Phytochemical identifier: IMPHY000859

Phytochemical name: 2-(3,4-Dihydroxyphenyl)-5-methoxychromenylium-3,7-diol;chloride

Synonymous chemical names:
7-o-methylcyanidin

External chemical identifiers:
CID:49870278

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Chemical structure information

SMILES:
COc1cc(O)cc2c1cc(O)c([o+]2)c1ccc(c(c1)O)O.[Cl-]

InChI:
InChI=1S/C16H12O6.ClH/c1-21-14-5-9(17)6-15-10(14)7-13(20)16(22-15)8-2-3-11(18)12(19)4-8;/h2-7H,1H3,(H3-,17,18,19,20);1H

InChIKey:
JSAZAYPFDZAGEW-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6ccO)c[o+]6)cccccc6)O))O.[Cl-]

Functional groups:
[Cl-], cO, cOC, c[o+]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccc3ccccc3[o+]2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Anthocyanidins

NP-Likeness score: 1.657

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Chemical structure download